[1,5-bis[2-(diethylamino)phenyl]-1,5-diphenylpenta-2,4-dienyl] perchlorate

C37H41ClN2O4 — CID 73411961

IUPAC[1,5-bis[2-(diethylamino)phenyl]-1,5-diphenylpenta-2,4-dienyl] perchlorate
SMILESCCN(CC)c1ccccc1C(=CC=CC(O[Cl+3]([O-])([O-])[O-])(c1ccccc1)c1ccccc1N(CC)CC)c1ccccc1
InChIInChI=1S/C37H41ClN2O4/c1-5-39(6-2)35-27-17-15-24-33(35)32(30-20-11-9-12-21-30)25-19-29-37(44-38(41,42)43,31-22-13-10-14-23-31)34-26-16-18-28-36(34)40(7-3)8-4/h9-29H,5-8H2,1-4H3
InChIKeyIWVDNAVQRBXRQO-UHFFFAOYSA-N
MW613.20 g/mol
LogP5.22
Rot. Bonds14

About [1,5-bis[2-(diethylamino)phenyl]-1,5-diphenylpenta-2,4-dienyl] perchlorate

[1,5-bis[2-(diethylamino)phenyl]-1,5-diphenylpenta-2,4-dienyl] perchlorate (PubChem CID 73411961) has the molecular formula C37H41ClN2O4 and a molecular weight of 613.20 g/mol. Its IUPAC name is [1,5-bis[2-(diethylamino)phenyl]-1,5-diphenylpenta-2,4-dienyl] perchlorate.

Molecular Properties

Compound Name[1,5-bis[2-(diethylamino)phenyl]-1,5-diphenylpenta-2,4-dienyl] perchlorate
PubChem CID73411961
Molecular FormulaC37H41ClN2O4
Molecular Weight613.20 g/mol
Exact Mass612.28
IUPAC Name[1,5-bis[2-(diethylamino)phenyl]-1,5-diphenylpenta-2,4-dienyl] perchlorate
SMILESCCN(CC)c1ccccc1C(=CC=CC(O[Cl+3]([O-])([O-])[O-])(c1ccccc1)c1ccccc1N(CC)CC)c1ccccc1
InChIInChI=1S/C37H41ClN2O4/c1-5-39(6-2)35-27-17-15-24-33(35)32(30-20-11-9-12-21-30)25-19-29-37(44-38(41,42)43,31-22-13-10-14-23-31)34-26-16-18-28-36(34)40(7-3)8-4/h9-29H,5-8H2,1-4H3
InChIKeyIWVDNAVQRBXRQO-UHFFFAOYSA-N
XLogP5.22
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.20
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1,5-bis[2-(diethylamino)phenyl]-1,5-diphenylpenta-2,4-dien-1-ol
CID 139611292
1,1,5,5-tetrakis[4-[bis(prop-2-enyl)amino]phenyl]penta-2,4-dienyl perchlorate
CID 88625923
2-[1-[2-(diethylamino)phenyl]-4,4-bis(2-methoxyphenyl)buta-1,3-dienyl]-N,N-diethylaniline
CID 23053503
[[2-(diethylamino)phenyl]-hydroxy-phenylmethyl] benzoate
CID 151936887
CID 173341726
CID 173341726
4-(4,4-diphenylbuta-1,3-dienyl)-N,N-diethylaniline
CID 57303741
N,N-diethyl-3-methoxy-4-(1-phenylbuta-1,3-dienyl)aniline
CID 139761075
2-amino-1-[2-(diethylamino)phenyl]ethanone
CID 83820084
2-[2-(diethylamino)benzoyl]benzoic acid
CID 151183453
N,N-diethyl-2-triphenylstannylaniline
CID 159469705
[(3E)-1,6,6-triphenylhexa-1,3,5-trienyl]benzene
CID 15791647
ethyl (2E,4E)-5-phenyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 57386566

Frequently Asked Questions

What is the IUPAC name of [1,5-bis[2-(diethylamino)phenyl]-1,5-diphenylpenta-2,4-dienyl] perchlorate?
The IUPAC name of [1,5-bis[2-(diethylamino)phenyl]-1,5-diphenylpenta-2,4-dienyl] perchlorate (CID 73411961) is [1,5-bis[2-(diethylamino)phenyl]-1,5-diphenylpenta-2,4-dienyl] perchlorate.
What is the SMILES notation for [1,5-bis[2-(diethylamino)phenyl]-1,5-diphenylpenta-2,4-dienyl] perchlorate?
The canonical SMILES for [1,5-bis[2-(diethylamino)phenyl]-1,5-diphenylpenta-2,4-dienyl] perchlorate is CCN(CC)c1ccccc1C(=CC=CC(O[Cl+3]([O-])([O-])[O-])(c1ccccc1)c1ccccc1N(CC)CC)c1ccccc1.
What is the InChIKey of [1,5-bis[2-(diethylamino)phenyl]-1,5-diphenylpenta-2,4-dienyl] perchlorate?
The InChIKey is IWVDNAVQRBXRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41ClN2O4/c1-5-39(6-2)35-27-17-15-24-33(35)32(30-20-11-9-12-21-30)25-19-29-37(44-38(41,42)43,31-22-13-10-14-23-31)34-26-16-18-28-36(34)40(7-3)8-4/h9-29H,5-8H2,1-4H3.
What are the key properties of [1,5-bis[2-(diethylamino)phenyl]-1,5-diphenylpenta-2,4-dienyl] perchlorate?
[1,5-bis[2-(diethylamino)phenyl]-1,5-diphenylpenta-2,4-dienyl] perchlorate has a molecular weight of 613.20 g/mol, XLogP of 5.22, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,5-bis[2-(diethylamino)phenyl]-1,5-diphenylpenta-2,4-dienyl] perchlorate is sourced from PubChem (CID 73411961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).